N-[[6-(dimethylamino)-2-pyridinyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide

C22H32IN5O — CID 109403546

IUPACN-[[6-(dimethylamino)-2-pyridinyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCc1cccc(N(C)C)n1)N1CCC(COCc2ccccc2)C1.I
InChIInChI=1S/C22H31N5O.HI/c1-23-22(24-14-20-10-7-11-21(25-20)26(2)3)27-13-12-19(15-27)17-28-16-18-8-5-4-6-9-18;/h4-11,19H,12-17H2,1-3H3,(H,23,24);1H
InChIKeyJAIROOZSYRNDTC-UHFFFAOYSA-N
MW509.44 g/mol
LogP3.38
Rot. Bonds7

About N-[[6-(dimethylamino)-2-pyridinyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide

N-[[6-(dimethylamino)-2-pyridinyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 109403546) has the molecular formula C22H32IN5O and a molecular weight of 509.44 g/mol. Its IUPAC name is N-[[6-(dimethylamino)-2-pyridinyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[[6-(dimethylamino)-2-pyridinyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID109403546
Molecular FormulaC22H32IN5O
Molecular Weight509.44 g/mol
Exact Mass509.17
IUPAC NameN-[[6-(dimethylamino)-2-pyridinyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCc1cccc(N(C)C)n1)N1CCC(COCc2ccccc2)C1.I
InChIInChI=1S/C22H31N5O.HI/c1-23-22(24-14-20-10-7-11-21(25-20)26(2)3)27-13-12-19(15-27)17-28-16-18-8-5-4-6-9-18;/h4-11,19H,12-17H2,1-3H3,(H,23,24);1H
InChIKeyJAIROOZSYRNDTC-UHFFFAOYSA-N
XLogP3.38
TPSA52.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.44
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[[6-(dimethylamino)-2-pyridinyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 109403547
N-[[4-(dimethylamino)phenyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526218
N-ethyl-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111525711
N-[[2-(methoxymethyl)phenyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111525681
N-[(4-methoxyphenyl)methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111526725
N-[[4-(ethoxymethyl)phenyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526281
N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111527532
3-benzyl-N-[(6-methoxy-2-pyridinyl)methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111724700
N-[[6-(dimethylamino)-2-pyridinyl]methyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109427013
N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111526104
N'-methyl-3-(phenylmethoxymethyl)-N-(1H-pyrazol-5-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111525751
N-[(6-chloro-3-pyridinyl)methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526770

Frequently Asked Questions

What is the IUPAC name of N-[[6-(dimethylamino)-2-pyridinyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[[6-(dimethylamino)-2-pyridinyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide (CID 109403546) is N-[[6-(dimethylamino)-2-pyridinyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[[6-(dimethylamino)-2-pyridinyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[[6-(dimethylamino)-2-pyridinyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide is C/N=C(/NCc1cccc(N(C)C)n1)N1CCC(COCc2ccccc2)C1.I.
What is the InChIKey of N-[[6-(dimethylamino)-2-pyridinyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is JAIROOZSYRNDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O.HI/c1-23-22(24-14-20-10-7-11-21(25-20)26(2)3)27-13-12-19(15-27)17-28-16-18-8-5-4-6-9-18;/h4-11,19H,12-17H2,1-3H3,(H,23,24);1H.
What are the key properties of N-[[6-(dimethylamino)-2-pyridinyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
N-[[6-(dimethylamino)-2-pyridinyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 509.44 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(dimethylamino)-2-pyridinyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109403546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).